44518 <common-name>metabolite M23 of Dimethenamid-P</common-name> <description nil="true"/> <cas nil="true"/> <pubchem-id>86290064</pubchem-id> <chemical-formula>C12H17NO4S</chemical-formula> <weight>271.33</weight> <appearance nil="true"/> <melting-point nil="true"/> <boiling-point nil="true"/> <density nil="true"/> <solubility nil="true"/> <specific-gravity nil="true"/> <flash-point nil="true"/> <vapour-pressure nil="true"/> <route-of-exposure nil="true"/> <target nil="true"/> <mechanism-of-toxicity nil="true"/> <metabolism nil="true"/> <toxicity nil="true"/> <lethaldose nil="true"/> <carcinogenicity nil="true"/> <use-source nil="true"/> <min-risk-level nil="true"/> <health-effects nil="true"/> <symptoms nil="true"/> <treatment nil="true"/> <created-at type="dateTime">2016-06-03T10:53:12Z</created-at> <updated-at type="dateTime">2026-08-18T19:27:39Z</updated-at> <interacting-proteins nil="true"/> <wikipedia nil="true"/> <uniprot-id nil="true"/> <kegg-compound-id nil="true"/> <omim-id nil="true"/> <chebi-id nil="true"/> <biocyc-id nil="true"/> <ctd-id nil="true"/> <stitch-id nil="true"/> <drugbank-id nil="true"/> <pdb-id nil="true"/> <actor-id nil="true"/> <organism nil="true"/> <export type="boolean">true</export> <metabolizing-proteins nil="true"/> <transporting-proteins nil="true"/> <moldb-smiles>COCC(C)N(C(=O)C(O)=O)C1=C(C)SC=C1C</moldb-smiles> <moldb-formula>C12H17NO4S</moldb-formula> <moldb-inchi>InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16)</moldb-inchi> <moldb-inchikey>HOYCASTVMCEOTP-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">271.33</moldb-average-mass> <moldb-mono-mass type="decimal">271.087829205</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>2</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>28290255</chemspider-id> <structure-image-file-name nil="true"/> <structure-image-content-type nil="true"/> <structure-image-file-size type="integer" nil="true"/> <structure-image-updated-at type="dateTime" nil="true"/> <biodb-id nil="true"/> <synthesis-reference nil="true"/> <structure-image-caption nil="true"/> <chemdb-id>CHEM043413</chemdb-id> <dsstox-id>DTXSID4037530</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>Übersicht nicht relevanter Grundwassermetaboliten von Pflanzenschutzmittel-Wirkstoffen_BVL_2010</stoff-ident-origin> <stoff-ident-id>SI00002329</stoff-ident-id> <susdat-id>NS00000241</susdat-id> <iupac>2-[(2,4-dimethylthiophen-3-yl)-(1-methoxypropan-2-yl)amino]-2-oxoacetic acid</iupac> <moldb-polar-surface-area>66.84</moldb-polar-surface-area> <moldb-refractivity>68.49740000000001</moldb-refractivity> <moldb-polarizability>27.00617492563318</moldb-polarizability> <moldb-rotatable-bond-count>5</moldb-rotatable-bond-count> <moldb-acceptor-count>4</moldb-acceptor-count> <moldb-donor-count>1</moldb-donor-count> <moldb-pka-strongest-acidic>3.139321148064322</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-4.070608603313262</moldb-pka-strongest-basic> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>1</moldb-number-of-rings> <moldb-alogps-logp>1.97</moldb-alogps-logp> <moldb-alogps-logs>-3.45</moldb-alogps-logs> <moldb-alogps-solubility>9.64e-02 g/l</moldb-alogps-solubility> </compound>